Information card for entry 2200751

Structure parameters

• Formula: C10 H18 N2 O4
• Calculated formula: C10 H18 N2 O4
• SMILES: N1(C(=O)CC)CN(C(=O)CC)CC(O)(O)C1
• Title of publication: 5,5-Dihydroxy-1,3-dipropionyl-1,3-diazacyclohexane
• Authors of publication: Gilardi, Richard D.; Axenrod, Theodore; Sun, Jianguang; Flippen-Anderson, Judith L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 12
• Pages of publication: o1183 - o1184
• a: 24.2121 ± 0.0016 Å
• b: 5.3063 ± 0.0004 Å
• c: 19.7644 ± 0.0012 Å
• α: 90°
• β: 118.023 ± 0.001°
• γ: 90°
• Cell volume: 2241.6 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes